N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine

C23H30FN3OS — CID 67729313

IUPACN-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine
SMILESCN1c2c(cccc2N2CCCCC2)SC1NCCCCOc1ccc(F)cc1
InChIInChI=1S/C23H30FN3OS/c1-26-22-20(27-15-4-2-5-16-27)8-7-9-21(22)29-23(26)25-14-3-6-17-28-19-12-10-18(24)11-13-19/h7-13,23,25H,2-6,14-17H2,1H3
InChIKeyWJCKNOQYFQDIOW-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.09
Rot. Bonds8

About N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine

N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine (PubChem CID 67729313) has the molecular formula C23H30FN3OS and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine
PubChem CID67729313
Molecular FormulaC23H30FN3OS
Molecular Weight415.58 g/mol
Exact Mass415.21
IUPAC NameN-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine
SMILESCN1c2c(cccc2N2CCCCC2)SC1NCCCCOc1ccc(F)cc1
InChIInChI=1S/C23H30FN3OS/c1-26-22-20(27-15-4-2-5-16-27)8-7-9-21(22)29-23(26)25-14-3-6-17-28-19-12-10-18(24)11-13-19/h7-13,23,25H,2-6,14-17H2,1H3
InChIKeyWJCKNOQYFQDIOW-UHFFFAOYSA-N
XLogP5.09
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine (CID 67729313) is N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine is CN1c2c(cccc2N2CCCCC2)SC1NCCCCOc1ccc(F)cc1.
What is the InChIKey of N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine?
The InChIKey is WJCKNOQYFQDIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3OS/c1-26-22-20(27-15-4-2-5-16-27)8-7-9-21(22)29-23(26)25-14-3-6-17-28-19-12-10-18(24)11-13-19/h7-13,23,25H,2-6,14-17H2,1H3.
What are the key properties of N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine?
N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine has a molecular weight of 415.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 67729313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).